1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene

C12H13F2NO — CID 640467

IUPAC1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene
SMILESCC(C)(C)c1ccc(C(F)(F)N=C=O)cc1
InChIInChI=1S/C12H13F2NO/c1-11(2,3)9-4-6-10(7-5-9)12(13,14)15-8-16/h4-7H,1-3H3
InChIKeyXRDCYOQHEJVBPA-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.37
Rot. Bonds2

About 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene

1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene (PubChem CID 640467) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene
PubChem CID640467
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene
SMILESCC(C)(C)c1ccc(C(F)(F)N=C=O)cc1
InChIInChI=1S/C12H13F2NO/c1-11(2,3)9-4-6-10(7-5-9)12(13,14)15-8-16/h4-7H,1-3H3
InChIKeyXRDCYOQHEJVBPA-UHFFFAOYSA-N
XLogP3.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene?
The IUPAC name of 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene (CID 640467) is 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene is CC(C)(C)c1ccc(C(F)(F)N=C=O)cc1.
What is the InChIKey of 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene?
The InChIKey is XRDCYOQHEJVBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-11(2,3)9-4-6-10(7-5-9)12(13,14)15-8-16/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene?
1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene has a molecular weight of 225.24 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[difluoro(isocyanato)methyl]benzene is sourced from PubChem (CID 640467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).